[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate

C15H28BrNO4 — CID 86641000

IUPAC[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate
SMILESCC(C)CC(COC(=O)CCCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28BrNO4/c1-11(2)9-12(10-20-13(18)7-6-8-16)17-14(19)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,17,19)
InChIKeyYZEREGWHDJWKEO-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.64
Rot. Bonds8

About [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate

[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate (PubChem CID 86641000) has the molecular formula C15H28BrNO4 and a molecular weight of 366.30 g/mol. Its IUPAC name is [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate.

Molecular Properties

Compound Name[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate
PubChem CID86641000
Molecular FormulaC15H28BrNO4
Molecular Weight366.30 g/mol
Exact Mass365.12
IUPAC Name[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate
SMILESCC(C)CC(COC(=O)CCCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28BrNO4/c1-11(2)9-12(10-20-13(18)7-6-8-16)17-14(19)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,17,19)
InChIKeyYZEREGWHDJWKEO-UHFFFAOYSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-[(4S)-6-carbamoyl-2,8-dimethylnonan-4-yl]carbamate
CID 10805236
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174666791
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
tert-butyl N-[(2S)-4-methyl-1-piperidin-1-ylpentan-2-yl]carbamate
CID 11832975
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate?
The IUPAC name of [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate (CID 86641000) is [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate.
What is the SMILES notation for [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate?
The canonical SMILES for [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate is CC(C)CC(COC(=O)CCCBr)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate?
The InChIKey is YZEREGWHDJWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO4/c1-11(2)9-12(10-20-13(18)7-6-8-16)17-14(19)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,17,19).
What are the key properties of [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate?
[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate has a molecular weight of 366.30 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate is sourced from PubChem (CID 86641000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).